PC-Compounds ::= { { id { id cid 69934950 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, element { cl, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17 }, aid2 { 18, 10, 6, 7, 10, 8, 9, 11, 12, 33, 34, 8, 19, 20, 9, 21, 22, 23, 24, 25, 26, 12, 13, 14, 15, 27, 16, 28, 17, 29, 30, 31, 32, 18, 35, 18, 36 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 15, bottom 10, below 27, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 65537, 10, -4 }, { -41872, 10, -4 }, { -22237, 10, -4 }, { 6652, 10, -4 }, { -55725, 10, -4 }, { -13779, 10, -4 }, { -15358, 10, -4 }, { -178, 10, -4 }, { -1505, 10, -4 }, { -36066, 10, -4 }, { 20545, 10, -4 }, { -44078, 10, -4 }, { 27308, 10, -4 }, { 27697, 10, -4 }, { -48144, 10, -4 }, { 4122, 10, -3 }, { 4161, 10, -3 }, { 48371, 10, -4 }, { -12549, 10, -4 }, { -1884, 10, -3 }, { -14487, 10, -4 }, { -21257, 10, -4 }, { 5737, 10, -4 }, { -1503, 10, -4 }, { 3175, 10, -4 }, { -2469, 10, -4 }, { -38512, 10, -4 }, { 22046, 10, -4 }, { 2272, 10, -3 }, { -54384, 10, -4 }, { -39473, 10, -4 }, { -53861, 10, -4 }, { -61649, 10, -4 }, { -5282, 10, -3 }, { 46362, 10, -4 }, { 47053, 10, -4 } }, y { { 1961, 10, -4 }, { -13727, 10, -4 }, { -2501, 10, -4 }, { -835, 10, -4 }, { -76, 10, -3 }, { -12147, 10, -4 }, { 8645, 10, -4 }, { -13761, 10, -4 }, { 11333, 10, -4 }, { -4347, 10, -4 }, { -174, 10, -4 }, { 6024, 10, -4 }, { 10744, 10, -4 }, { -1043, 10, -3 }, { 17184, 10, -4 }, { 11408, 10, -4 }, { -9769, 10, -4 }, { 1151, 10, -4 }, { -8446, 10, -4 }, { -2184, 10, -3 }, { 5991, 10, -4 }, { 17809, 10, -4 }, { -20838, 10, -4 }, { -17977, 10, -4 }, { 19281, 10, -4 }, { 14922, 10, -4 }, { 10057, 10, -4 }, { 1882, 10, -3 }, { -18998, 10, -4 }, { 13435, 10, -4 }, { 22025, 10, -4 }, { 2489, 10, -3 }, { 5923, 10, -4 }, { -7626, 10, -4 }, { 19959, 10, -4 }, { -17818, 10, -4 } }, z { { -2143, 10, -4 }, { 7127, 10, -4 }, { 1799, 10, -4 }, { 986, 10, -4 }, { -11284, 10, -4 }, { 8781, 10, -4 }, { -4757, 10, -4 }, { 2025, 10, -4 }, { 1123, 10, -4 }, { 1613, 10, -4 }, { 25, 10, -3 }, { -5869, 10, -4 }, { 5694, 10, -4 }, { -5932, 10, -4 }, { 3538, 10, -4 }, { 4953, 10, -4 }, { -6673, 10, -4 }, { -123, 10, -3 }, { 19034, 10, -4 }, { 9397, 10, -4 }, { -15365, 10, -4 }, { -4096, 10, -4 }, { 7961, 10, -4 }, { -8014, 10, -4 }, { -4814, 10, -4 }, { 11444, 10, -4 }, { -14363, 10, -4 }, { 10709, 10, -4 }, { -1039, 10, -3 }, { 11742, 10, -4 }, { 8139, 10, -4 }, { -1751, 10, -4 }, { -16198, 10, -4 }, { -18238, 10, -4 }, { 9267, 10, -4 }, { -11547, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042B1F6600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 51686, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30446, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11401426 45 18334294271011129247", "11471102 20 18202002136117039928", "12091667 2 18060138743011353773", "12236239 1 15267348418435835226", "12596602 18 14345804841600137284", "12969540 114 18336248094721039671", "13533116 47 13686025259450973444", "13668630 136 16487257685548816365", "13675066 3 18409451426924395731", "14123238 8 11312054348710153256", "14386348 63 18411142450349406186", "14573314 32 18411983546220960997", "15048467 5 14129052608647927797", "15196674 1 18410013242842907554", "15242439 84 18409729569022250394", "15375358 24 18410858771632602906", "17834072 33 17489300910484192869", "17834072 8 18335136492696839597", "17834076 25 17022620879360078720", "17844677 252 18201725075939993985", "18186145 218 18261107457130550317", "18222031 100 12823003201872307507", "19489759 90 17822008722644821235", "200 152 17489868223944941272", "20279233 1 18411145744626362402", "20281389 69 17603581919860876076", "20645477 56 17894346674561768149", "20645477 70 18060138691793896406", "21267235 1 18335990856476855923", "21279426 13 18266460897314661759", "23402539 116 18408880754625109558", "23402655 69 18273214183853321334", "23536379 177 17489306361056147625", "23559900 14 18408044009560758754", "26918003 58 18342175574791041178", "29717793 49 16559040372205995756", "300161 21 16660638565988948867", "3004659 81 18187930526645186658", "351380 180 18412825781107999506", "3545911 37 18410013238521527451", "4072396 5 18342728595455671218", "4214541 1 18412546513618092889", "42788 4 18412545414106322148", "4990 188 18343867697100068422", "5104073 3 18407760317726757602", "5283173 99 18338514144988747361", "542803 24 16443065006525530766", "59755656 215 18410859828970232422", "59755656 520 17894905243686172355", "633830 44 18409725162380686071", "69090 78 18272649064910130846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35149, 10, -2 }, { 1367, 10, -2 }, { 147, 10, -2 }, { 85, 10, -2 }, { 209, 10, -2 }, { 5, 10, -2 }, { -3, 10, -2 }, { 198, 10, -2 }, { -2, 10, 0 }, { -61, 10, -2 }, { 2, 10, -1 }, { -34, 10, -2 }, { -7, 10, -2 }, { 68, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 720355, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 204, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 17, 32, 13, 31, 24, 18, 23, 20, 21, 9, 6, 2, 27, 7, 19, 10, 28, 15, 16, 3, 30, 12, 8, 26, 29, 5, 25, 14, 4, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "23", "1 -0.18", "10 0.57", "11 0.1", "12 0.33", "13 -0.15", "14 -0.15", "16 -0.15", "17 -0.15", "18 0.18", "2 -0.57", "28 0.15", "29 0.15", "3 -0.66", "33 0.36", "34 0.36", "35 0.15", "36 0.15", "4 -0.84", "5 -0.99", "6 0.3", "7 0.3", "8 0.37", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 2 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "6 11 13 14 16 17 18 rings", "6 3 4 6 7 8 9 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }